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3-Thiophenethiol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 3-Thiophenethiol
IUPAC Name: thiophene-3-thiol
Molecular Formula: C4H4S2
SMILES: C1=CSC=C1S
Inchi: 1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H
Inchi Key: VSGXHZUTTFLSBC-UHFFFAOYSA-N
Cas No: 7774-73-4

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 82202
Zinc: ZINC100057647
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.20
Mass (g/mol) 115.975
Molar Refractivity 31.57
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 67.04
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 171
Vapor Pressure (mmHg@25.00 °C) 1.761
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.037
iLOGP 1.75
XLOGP3 2.08
WLOGP 2.04
MLOGP 1.39
ESOL Log S -2.49
ESOL Solubility (mg/ml) 0.378
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.12
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.2
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.583
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.901
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0